2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline

C35H26N2OS — CID 160638710

IUPAC2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline
SMILESCN1C(=CC(=O)c2ccc3ccccc3c2)Sc2ccc(-c3ccccc3)cc21.c1ccc2ncccc2c1
InChIInChI=1S/C26H19NOS.C9H7N/c1-27-23-16-21(18-7-3-2-4-8-18)13-14-25(23)29-26(27)17-24(28)22-12-11-19-9-5-6-10-20(19)15-22;1-2-6-9-8(4-1)5-3-7-10-9/h2-17H,1H3;1-7H
InChIKeyRIWOQDHONGYBAM-UHFFFAOYSA-N
MW522.67 g/mol
LogP9.01
Rot. Bonds3

About 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline

2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline (PubChem CID 160638710) has the molecular formula C35H26N2OS and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline
PubChem CID160638710
Molecular FormulaC35H26N2OS
Molecular Weight522.67 g/mol
Exact Mass522.18
IUPAC Name2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline
SMILESCN1C(=CC(=O)c2ccc3ccccc3c2)Sc2ccc(-c3ccccc3)cc21.c1ccc2ncccc2c1
InChIInChI=1S/C26H19NOS.C9H7N/c1-27-23-16-21(18-7-3-2-4-8-18)13-14-25(23)29-26(27)17-24(28)22-12-11-19-9-5-6-10-20(19)15-22;1-2-6-9-8(4-1)5-3-7-10-9/h2-17H,1H3;1-7H
InChIKeyRIWOQDHONGYBAM-UHFFFAOYSA-N
XLogP9.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 67980740
4-quinolin-7-ylbenzoic acid
CID 81224662
acetic acid;quinoline
CID 67159702
carbonic acid;quinoline
CID 23206844
(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
3-quinolin-7-ylbenzoic acid
CID 81224892
1-quinolin-7-ylprop-2-en-1-one
CID 103453564
7-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5-quinolin-7-ylphenyl]quinoline
CID 122415943
methane;2-methylnaphthalene;1-methyl-4-phenylbenzene;7-methylquinoline;toluene;bis(1,4-xylene)
CID 158321851
CID 174778702
CID 174778702
ethane;quinoline-6-carboxylic acid
CID 91364452
2-hydroxyimino-1-phenylethanone;quinoline
CID 161451163

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline?
The IUPAC name of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline (CID 160638710) is 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline.
What is the SMILES notation for 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline?
The canonical SMILES for 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline is CN1C(=CC(=O)c2ccc3ccccc3c2)Sc2ccc(-c3ccccc3)cc21.c1ccc2ncccc2c1.
What is the InChIKey of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline?
The InChIKey is RIWOQDHONGYBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NOS.C9H7N/c1-27-23-16-21(18-7-3-2-4-8-18)13-14-25(23)29-26(27)17-24(28)22-12-11-19-9-5-6-10-20(19)15-22;1-2-6-9-8(4-1)5-3-7-10-9/h2-17H,1H3;1-7H.
What are the key properties of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline?
2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline has a molecular weight of 522.67 g/mol, XLogP of 9.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone;quinoline is sourced from PubChem (CID 160638710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).